5-[(2-carbamoylpyrrolidin-1-yl)sulfonyl]furan-2-carboxylic acid

• ChemBase ID: 281204
• Molecular Formular: C10H12N2O6S
• Molecular Mass: 288.27708
• Monoisotopic Mass: 288.04160711
• SMILES: S(=O)(=O)(N1C(C(=O)N)CCC1)c1oc(cc1)C(=O)O
• Canonical SMILES: NC(=O)C1CCCN1S(=O)(=O)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C10H12N2O6S/c11-9(13)6-2-1-5-12(6)19(16,17)8-4-3-7(18-8)10(14)15/h3-4,6H,1-2,5H2,(H2,11,13)(H,14,15)
• InChIKey: HCAJMQKQMSCITK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-carbamoylpyrrolidin-1-yl)sulfonyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-carbamoylpyrrolidin-1-ylsulfonyl)furan-2-carboxylic acid
• Synonyms: 5-{[2-(aminocarbonyl)pyrrolidin-1-yl]sulfonyl}-2-furoic acid

Database IDs

• MDL Number: MFCD11099923
• PubChem SID: 180666735
• PubChem CID: 43149870

CALCULATED PROPERTIES

• Acid pKa: 3.0398884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3035448
• LogD (pH = 7.4): -4.3471174
• Log P: -0.87745625
• Molar Refractivity: 62.1028 cm^3
• Polarizability: 24.835236 Å^3
• Polar Surface Area: 130.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.066

Product Information

• Purity: 95%